(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H39N3O5S — CID 23754065

About (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754065) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754065
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N([C@@H](CO)C(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C29H39N3O5S/c1-7-15-30(5)26(34)23-22-13-14-29(38-22)24(23)27(35)32(21(17-33)18(3)4)25(29)28(36)31(16-8-2)19-9-11-20(37-6)12-10-19/h7-12,18,21-25,33H,1-2,13-17H2,3-6H3/t21-,22-,23+,24-,25?,29?/m0/s1
• InChIKey: XERUHRKUMLIRJR-MTZSBHPCSA-N
• XLogP: 2.97
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754065) is (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N([C@@H](CO)C(C)C)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XERUHRKUMLIRJR-MTZSBHPCSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-7-15-30(5)26(34)23-22-13-14-29(38-22)24(23)27(35)32(21(17-33)18(3)4)25(29)28(36)31(16-8-2)19-9-11-20(37-6)12-10-19/h7-12,18,21-25,33H,1-2,13-17H2,3-6H3/t21-,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 541.71 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).